Molecule

ID:60997

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₄O₂
Molecular Mass
210.23306
Exact Mass
210.11167571
Charge
0
InChI
InChI=1S/C9H14N4O2/c10-7-4-8(14)13-9(12-7)11-5-6-2-1-3-15-6/h4,6H,1-3,5H2,(H4,10,11,12,13,14)
InChIKey
MVITXSFWYBMAFU-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(=O)[nH]c(n1)NCC1CCCO1
Isomeric Smiles
n1c([nH]c(=O)cc1N)NCC1OCCC1
Calculated Properties
JChem
Acid pKa
11.310273
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.7871739
LogD (pH = 7.4)
-0.593642
Log P
-0.59046376
Molar Refractivity
64.1138
Polarizability
20.581715
Polar Surface Area
88.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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